Crystallography Open Database

Information card for entry 1520956

1520955 << 1520956 >> 1520957

Preview

Coordinates	1520956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 Cl In N4 O2
Calculated formula	C34 H46 Cl In N4 O2
SMILES	C1=[N]2[C@@H]3CCCC[C@H]3[N]3=Cc4c(c(cc(c4)C(C)(C)C)C)O[In]23([N]#CC)(Oc2c1cc(cc2C)C(C)(C)C)Cl.C(#N)C
Title of publication	Overcoming aggregation in indium salen catalysts for isoselective lactide polymerization
Authors of publication	Aluthge, D. C.; Ahn, J. M.; Mehrkhodavandi, P.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	9
Pages of publication	5284
a	36.78 ± 0.004 Å
b	8.3688 ± 0.0008 Å
c	24.188 ± 0.002 Å
α	90°
β	115.26 ± 0.002°
γ	90°
Cell volume	6733.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0487
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520956.cif
171002	2015-12-09	cif/ Updating files of 1520954, 1520955, 1520956, 1520957, 1520958 Original log message: Adding full bibliography for 1520954--1520958.cif.	1520956.cif
140548	2015-07-07	cif/ Adding structures of 1520954, 1520955, 1520956, 1520957, 1520958 via cif-deposit CGI script.	1520956.cif